Try beta.chemspider
4-Methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(8-quinolinylsulfonyl)benzamide
COc1ccc(cc1)C(=O)N(c2ccc3c(c2)sc(=O)o3)S(=O)(=O)c4cccc5c4nccc5
InChI=1S/C24H16N2O6S2/c1-31-18-10-7-16(8-11-18)23(27)26(17-9-12-19-20(14-17)33-24(28)32-19)34(29,30)21-6-2-4-15-5-3-13-25-22(15)21/h2-14H,1H3
QDYVVRDIHRLSAA-UHFFFAOYSA-N
CSID:4229011, http://www.chemspider.com/Chemical-Structure.4229011.html (accessed 04:21, May 18, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 717.75 (Adapted Stein & Brown method) Melting Pt (deg C): 314.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-017 (Modified Grain method) Subcooled liquid VP: 5.58E-014 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.8756 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29323 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.317E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -14.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6450 Biowin2 (Non-Linear Model) : 0.1497 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0526 (months ) Biowin4 (Primary Survey Model) : 3.2143 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4567 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2403 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.44E-012 Pa (5.58E-014 mm Hg) Log Koa (Koawin est ): 17.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.03E+005 Octanol/air (Koa) model: 1.07E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.7525 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.117E+005 Log Koc: 5.048 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.969 (BCF = 93.19) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 1.66E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.827E+012 hours (3.261E+011 days) Half-Life from Model Lake : 8.539E+013 hours (3.558E+012 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0163 1.22 1000 Water 11.6 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.929 1.3e+004 0 Persistence Time: 2.1e+003 hr
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